SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:16:51 2021
No. of days remaining = 364
Empirical Formula: Sn32 F64 = 96 atoms
MERS=(1,2,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(ii) fluoride (SnF2)
h=-160.6 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6127.26503 KCAL/MOL = -25636.47687 KJ/MOL
H.o.F. per unit cell = -191.47703 KCAL, for 32 unit cells, unit cell = Sn1 F2
TOTAL ENERGY = -32813.26333 EV
ELECTRONIC ENERGY = -87215003.22577 EV
CORE-CORE REPULSION = 87182189.96244 EV
VOLUME OF UNIT CELL = 585.834 CUBIC ANGSTROMS
DENSITY = 7.106 GRAMS/CC
A = 14.043 ANGSTROMS
B = 2.740 ANGSTROMS
C = 15.406 ANGSTROMS
ALPHA = 85.469 DEGREES
BETA = 83.522 DEGREES
GAMMA = 85.822 DEGREES
VOLUME OF CLUSTER = 1171.66846 ANGSTROMS**3 = 705.595 CM**3/MOLE
GRADIENT NORM = 11.69515 = 1.19363 PER ATOM
(SZ) = 0.000000
(S**2) = 5.183578
NO. OF ALPHA ELECTRONS = 288
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 3.595493 EV
ALPHA SOMO LUMO (EV) = -3.671 1.196
BETA SOMO LUMO (EV) = -3.595 1.219
MOLECULAR WEIGHT = 5013.9776
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.13 GPa
Tv( 98) Pressure: 0.14 GPa
Tv( 99) Pressure: 0.25 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 8 MINUTES AND 1.418 SECONDS
COMPUTATION TIME = 7 MINUTES AND 48.303 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin(ii) fluoride (SnF2)
h=-160.6 hr=guess
Sn 1.12216687 +1 -0.44429204 +1 -0.96946622 +1
Sn -0.93871528 +1 -8.46260147 +1 -0.82437907 +1
Sn -7.04522277 +1 -5.06171715 +1 -3.33590391 +1
Sn 3.53227110 +1 2.74129872 +1 -2.03428067 +1
Sn -6.87530179 +1 -0.65020349 +1 -1.18650798 +1
Sn 3.32514638 +1 -1.91189581 +1 -0.63607446 +1
Sn -3.12671695 +1 1.60526240 +1 -0.99807381 +1
Sn -0.94081882 +1 -3.31087618 +1 0.06375193 +1
Sn -5.29773614 +1 2.62082885 +1 0.24706711 +1
Sn -10.68829743 +1 1.08713871 +1 -0.46615650 +1
Sn -4.86716582 +1 -1.77772929 +1 0.11271300 +1
Sn -9.30831234 +1 -4.02145626 +1 0.39249614 +1
Sn -6.70357367 +1 8.02694597 +1 0.09106435 +1
Sn -0.47165139 +1 4.40643504 +1 0.56062051 +1
Sn -3.19064741 +1 -6.93818125 +1 -0.52579747 +1
F -8.11450683 +1 6.10862186 +1 0.06323793 +1
F -9.65928985 +1 -2.32089956 +1 -0.79882966 +1
F -3.66298689 +1 -5.47920496 +1 0.84695320 +1
F 0.02710348 +1 2.96299391 +1 1.92584174 +1
F -12.14500331 +1 1.30640881 +1 -1.93052987 +1
F -6.41515826 +1 6.48568696 +1 -1.30532428 +1
F 0.32354349 +1 0.97081145 +1 0.31068377 +1
F -4.24274075 +1 -3.28442374 +1 1.42728325 +1
F -4.52826375 +1 6.94498244 +1 0.23146285 +1
F 0.84907331 +1 -9.39510785 +1 -0.58207757 +1
F -5.20399220 +1 -6.02305474 +1 -3.41874551 +1
F 1.86918196 +1 3.98642922 +1 -2.04707672 +1
F -8.62940218 +1 0.45564313 +1 -0.57425600 +1
F 5.00235814 +1 -3.10867562 +1 -0.57072684 +1
F -1.45814525 +1 0.51057264 +1 -1.11766143 +1
F -2.69627361 +1 -2.26725165 +1 0.06681491 +1
F -3.85995204 +1 4.20928560 +1 0.40354640 +1
F 0.27406841 +1 -6.68885589 +1 -0.98833528 +1
F -6.15786421 +1 -3.44893552 +1 -0.23200004 +1
F 2.61932374 +1 0.79140681 +1 -1.91997194 +1
F -7.95538954 +1 -2.09624955 +1 -2.15875166 +1
F 4.39490151 +1 0.03333332 +1 -3.38654075 +1
F -2.03821082 +1 3.19271830 +1 1.89621925 +1
F -1.78591741 +1 -5.12921000 +1 -0.29012672 +1
F -1.19382155 +1 -10.59866128 +1 1.42812509 +1
F -2.23876807 +1 7.76756133 +1 -1.21009435 +1
F 3.95128720 +1 5.03825781 +1 -2.27019720 +1
F -7.60164995 +1 -7.19801273 +1 -0.42861197 +1
F 2.81163803 +1 -3.92422499 +1 -2.53052044 +1
F -6.52666526 +1 1.32234214 +1 -1.54209790 +1
F -0.44353511 +1 -1.23073449 +1 0.32619413 +1
F -3.77602778 +1 -0.49780804 +1 1.68180182 +1
Sn -2.79267863 +1 5.91263777 +1 0.62933767 +1
Sn 1.24403441 +1 -0.08727388 +1 -3.67930049 +1
Sn -0.74964825 +1 -8.33026139 +1 -3.48502707 +1
Sn -6.93844882 +1 -4.93177097 +1 -6.16642221 +1
Sn 3.72245810 +1 2.85584243 +1 -4.83724720 +1
Sn -6.73177578 +1 -0.53453371 +1 -4.00110917 +1
Sn 3.44245154 +1 -1.79284399 +1 -3.44469479 +1
Sn -2.96580267 +1 1.71720978 +1 -3.84404101 +1
Sn -0.82309756 +1 -3.19274015 +1 -2.75711025 +1
Sn -5.08615678 +1 2.67508104 +1 -2.50230121 +1
Sn -10.57535002 +1 1.19283556 +1 -3.40679247 +1
Sn -4.77218695 +1 -1.63642734 +1 -2.64516623 +1
Sn -9.31057150 +1 -3.78973290 +1 -2.28688582 +1
Sn -6.73327242 +1 8.15048537 +1 -2.53556683 +1
Sn -0.36755545 +1 4.54518282 +1 -2.14417604 +1
Sn -3.08839618 +1 -6.79182963 +1 -3.27960117 +1
F -5.77357536 +1 4.15034440 +1 -1.12998180 +1
F -10.25893093 +1 -0.24987222 +1 -1.97471745 +1
F -3.63357411 +1 -5.42482726 +1 -1.83372481 +1
F 0.31650412 +1 3.09233886 +1 -0.81907216 +1
F -9.73727573 +1 -2.35112412 +1 -3.72038300 +1
F -5.60197571 +1 4.30592381 +1 -3.78124983 +1
F 0.47891427 +1 1.09640859 +1 -2.17119547 +1
F -4.21179211 +1 -3.17933508 +1 -1.34015047 +1
F -4.34976533 +1 6.99570439 +1 -2.25603424 +1
F 1.10108833 +1 -9.24905817 +1 -3.08933403 +1
F -5.10821681 +1 -5.89941685 +1 -6.02043042 +1
F 2.02584475 +1 4.07951122 +1 -4.81734910 +1
F -8.50470015 +1 0.53433754 +1 -3.40108401 +1
F 5.15038484 +1 -2.90361247 +1 -3.28407570 +1
F -1.16818490 +1 0.79568166 +1 -3.71887397 +1
F -2.56595809 +1 -2.16080134 +1 -2.58405090 +1
F -3.66474315 +1 4.27997246 +1 -2.25849049 +1
F 0.46028278 +1 -6.67217801 +1 -4.02317603 +1
F -5.96436904 +1 -3.33915023 +1 -3.02191063 +1
F 2.12653983 +1 1.98815068 +1 -3.54285933 +1
F -7.72505159 +1 -2.20391308 +1 -4.61776281 +1
F 2.76041777 +1 0.97215179 +1 -5.19777505 +1
F -1.78760651 +1 3.20881456 +1 -0.97656608 +1
F -1.84283072 +1 -4.97665434 +1 -2.99325698 +1
F -2.01908244 +1 -12.44527331 +1 -4.34912709 +1
F -2.17149168 +1 8.20047167 +1 -4.29390218 +1
F 4.09003687 +1 5.10689333 +1 -5.05047018 +1
F -7.45877473 +1 -7.22275647 +1 -3.12581390 +1
F 2.55597122 +1 -6.61607740 +1 -5.40059192 +1
F -6.40490648 +1 1.46063508 +1 -3.79677530 +1
F -0.28681830 +1 -1.12891304 +1 -2.46972183 +1
F -3.73431444 +1 -0.36571692 +1 -1.25606896 +1
Sn -2.58779898 +1 5.98455469 +1 -2.18806600 +1
Tv 12.53750355 +1 -6.28983489 +1 -0.66851931 +1
Tv 0.26823245 +1 0.22470262 +1 -5.46782349 +1
Tv 8.40733950 +1 12.90718026 +1 -0.27680199 +1